Chemical control of nanotube electronics

The possibility of modifying the electronic properties of nanotubes using gas molecule adsorption is investigated using the first-principles total energy density functional calculations. Detailed analysis of the electronic structures and energetics is performed for the semiconducting (10,0) single-walled carbon nanotube interacting with several representative gas molecules (NO2, NH3, CO, O-2, and H2O). The results elucidate the mechanisms of the adsorption-induced nanotube doping and illustrate an example of the simulation-based design characterization of nanoelectronic components.